中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation
期刊论文
OAI收割
CHEMICAL PHYSICS LETTERS, 2024, 卷号: 836, 页码: 6
作者:
Liu, Na
;
Liang, Jinwei
;
Lu, Yunxiang
;
Xu, Zhijian
;
Liu, Honglai
  |  
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2024/02/27
Protic ionic liquids
Dissociation reactions
SEI
Li metal
Function of cleavage strength for symmetrical tilt grain boundaries
期刊论文
OAI收割
ENGINEERING FRACTURE MECHANICS, 2024, 卷号: 295, 页码: 14
作者:
Hu SW(胡世威)
;
Liang, Hao
;
Yin, Yihui
;
Liang, Yanxiang
;
Zhang, Yuanzhang
  |  
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2024/02/05
Cleavage strength
Grain boundaries
Theoretical model
Ab initio tensile simulation
Critical energy release rate
Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing
期刊论文
OAI收割
NATURE COMMUNICATIONS, 2024, 卷号: 15, 期号: 1, 页码: 13
作者:
Wang, Yusong
;
Wang, Tong
;
Li, Shaoning
;
He, Xinheng
;
Li, Mingyu
  |  
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2024/02/27
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations
期刊论文
OAI收割
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
作者:
Tan, Yongkang
;
Tao, Xiaoma
;
Ouyang, Yifang
;
Peng Q(彭庆)
  |  
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2024/02/05
Irida-graphene
Hydrogen storage
Titanium decoration
First-principles calculation
Collision integrals of electronically excited atoms in air plasmas. I. N-N and O-O interactions
期刊论文
OAI收割
PLASMA SOURCES SCIENCE & TECHNOLOGY, 2023, 卷号: 32, 期号: 12, 页码: 28
作者:
Zhao, Wensheng
;
Hong, Qizhen
;
Yang, Chao
;
Sun, Quanhua
;
Hu, Yuan
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2024/01/02
collision integrals
potential energy curves
air plasmas
N-N and O-O interactions
electronic excitation
Equations of State and Phase Boundaries of SiO
2
Polymorphs Under Lower Mantle Conditions
期刊论文
OAI收割
JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 2023, 卷号: 128, 期号: 10, 页码: 15
作者:
Li, Guoge
;
Zhang, Zhiming
;
Niu, Xiaoguang
;
Liu, Jin
;
Li, Juan
  |  
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2023/12/27
SiO2
first-principles
phase boundary
equation of state
lower mantle
anharmonicity
AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics
期刊论文
OAI收割
SCIENTIFIC DATA, 2023, 卷号: 10, 期号: 1, 页码: 12
作者:
Wang, Tong
;
He, Xinheng
;
Li, Mingyu
;
Shao, Bin
;
Liu, Tie-Yan
  |  
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/10/17
Quantum Transport Simulations of a Proposed Logic-In-Memory Device Based on a Bipolar Magnetic Semiconductor
期刊论文
OAI收割
PHYSICAL REVIEW APPLIED, 2023, 卷号: 20, 期号: 1, 页码: 12
作者:
Ke, Yunzhe
;
Li, Wei
;
Yin, Guoxue
;
Zhang, Lingxue
;
Quhe, Ruge
  |  
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2023/12/04
Revisiting the structure, interaction, and dynamical property of ionic liquid from the deep learning force field
期刊论文
OAI收割
JOURNAL OF POWER SOURCES, 2023, 卷号: 555, 页码: 8
作者:
Ling, Yulong
;
Li, Kun
;
Wang, Mi
;
Lu, Junfeng
;
Wang, Chenlu
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2023/02/24
Ionic liquids
Molecular dynamics simulations
Force field
Hydrogen bond
Machine learning
Interfacial structures and decomposition reactions of hybrid anion-based ionic liquids at lithium metal surface from first-principles and ab initio molecular dynamics
期刊论文
OAI收割
JOURNAL OF MOLECULAR LIQUIDS, 2022, 卷号: 366, 页码: 11
作者:
Lu, Yunxiang
;
Tian, Ye
;
Xu, Zhijian
;
Liu, Honglai
  |  
收藏
  |  
浏览/下载:34/0
  |  
提交时间:2022/11/11
Ionic liquids
Hybrid anions
SEI
Interfacial
Decomposition